N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(piperidin-1-yl)acetamide

• ChemBase编号: 610167
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: N1(C(=O)CC(NC(=O)CN2CCCCC2)C1)CCc1ccc(F)cc1
• Canonical SMILES: O=C(CN1CCCCC1)NC1CN(C(=O)C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C19H26FN3O2/c20-16-6-4-15(5-7-16)8-11-23-13-17(12-19(23)25)21-18(24)14-22-9-2-1-3-10-22/h4-7,17H,1-3,8-14H2,(H,21,24)
• InChIKey: NNAOBBHSNGQICO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(piperidin-1-yl)acetamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(piperidin-1-yl)acetamide
• 别名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-2-(1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.026127
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8206753
• LogD (pH = 7.4): 0.87674546
• Log P: 1.3347363
• 摩尔折射率: 94.6184 cm^3
• 极化性: 36.42894 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.73
• LOG S: -2.26
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6